scPDB - 1q41 entry

Protein Data Bank Entry:

PDB ID : 1q41

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2003-08-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glycogen synthase kinase-3 beta
ID:	GSK3B_HUMAN
AC:	P49841
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.26

Chains:

Chain Name:	Percentage of Residues within binding site
B	100 %

Ligand binding site composition:

B-Factor:	43.567
Number of residues:	22
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.028	664.875

% Hydrophobic	% Polar
48.22	51.78
According to VolSite

Ligand :

HET Code:	IXM
Formula:	C16H11N3O2
Molecular weight:	277.277 g/mol
DrugBank ID:	DB02052
Buried Surface Area:	62.23 %
Polar Surface area:	73.72 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	0

Mass center Coordinates

X	Y	Z
22.6484	-18.4511	8.19481

Binding mode :

What is Poseview ?

2D View
3D View

Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C3	CD1	ILE- 62	4.41	0	Hydrophobic	false
C21	CG2	VAL- 70	4.17	0	Hydrophobic	false
C22	CG1	VAL- 70	3.8	0	Hydrophobic	false
C19	CB	ALA- 83	4.4	0	Hydrophobic	false
C19	CG2	VAL- 110	4.15	0	Hydrophobic	false
C19	CD1	LEU- 132	3.72	0	Hydrophobic	false
N16	O	ASP- 133	2.89	165.54	H-Bond (Ligand Donor)	false
N4	O	VAL- 135	3.03	143.03	H-Bond (Ligand Donor)	false
O23	N	VAL- 135	2.67	167.1	H-Bond (Protein Donor)	false
C11	CG2	THR- 138	3.9	0	Hydrophobic	false
C9	CD	ARG- 141	3.57	0	Hydrophobic	false
C18	CD1	LEU- 188	3.97	0	Hydrophobic	false
C19	CD1	LEU- 188	4.49	0	Hydrophobic	false
C20	CB	CYS- 199	4.11	0	Hydrophobic	false
C21	SG	CYS- 199	4.09	0	Hydrophobic	false